2-amino-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one;hydrochloride

C15H28ClN5O2 — CID 120989200

IUPAC2-amino-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one;hydrochloride
SMILESCCn1cc(CN2CCCN(C(=O)C(N)COC)CC2)cn1.Cl
InChIInChI=1S/C15H27N5O2.ClH/c1-3-20-11-13(9-17-20)10-18-5-4-6-19(8-7-18)15(21)14(16)12-22-2;/h9,11,14H,3-8,10,12,16H2,1-2H3;1H
InChIKeyBRXGRSNHANGBCG-UHFFFAOYSA-N
MW345.88 g/mol
LogP0.33
Rot. Bonds6

About 2-amino-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one;hydrochloride

2-amino-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one;hydrochloride (PubChem CID 120989200) has the molecular formula C15H28ClN5O2 and a molecular weight of 345.88 g/mol. Its IUPAC name is 2-amino-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one;hydrochloride.

Molecular Properties

Compound Name2-amino-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one;hydrochloride
PubChem CID120989200
Molecular FormulaC15H28ClN5O2
Molecular Weight345.88 g/mol
Exact Mass345.19
IUPAC Name2-amino-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one;hydrochloride
SMILESCCn1cc(CN2CCCN(C(=O)C(N)COC)CC2)cn1.Cl
InChIInChI=1S/C15H27N5O2.ClH/c1-3-20-11-13(9-17-20)10-18-5-4-6-19(8-7-18)15(21)14(16)12-22-2;/h9,11,14H,3-8,10,12,16H2,1-2H3;1H
InChIKeyBRXGRSNHANGBCG-UHFFFAOYSA-N
XLogP0.33
TPSA76.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.88
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 95307988
[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95323209
(5-chloro-6-propan-2-yloxy-3-pyridinyl)-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 86905597
(2R)-2-amino-1-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 119902960
1-(2-chloroethyl)-4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane
CID 63388085
1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-[2-(trifluoromethyl)phenoxy]ethanone
CID 86905549
1-(4-benzyl-1,4-diazepan-1-yl)-3-methoxy-2-methylpropan-1-one
CID 136523621
2-amino-1-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]pentan-1-one
CID 119838955
(5-chloro-2-pyrrolidin-1-ylpyrimidin-4-yl)-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 86905577
6-cyclopropyl-4-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
CID 127901437
[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone
CID 86905561
2-[4-[(1-ethylpyrazol-4-yl)methyl]piperazin-1-yl]ethanethioamide
CID 63336434

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one;hydrochloride?
The IUPAC name of 2-amino-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one;hydrochloride (CID 120989200) is 2-amino-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one;hydrochloride.
What is the SMILES notation for 2-amino-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one;hydrochloride?
The canonical SMILES for 2-amino-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one;hydrochloride is CCn1cc(CN2CCCN(C(=O)C(N)COC)CC2)cn1.Cl.
What is the InChIKey of 2-amino-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one;hydrochloride?
The InChIKey is BRXGRSNHANGBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O2.ClH/c1-3-20-11-13(9-17-20)10-18-5-4-6-19(8-7-18)15(21)14(16)12-22-2;/h9,11,14H,3-8,10,12,16H2,1-2H3;1H.
What are the key properties of 2-amino-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one;hydrochloride?
2-amino-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one;hydrochloride has a molecular weight of 345.88 g/mol, XLogP of 0.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-3-methoxypropan-1-one;hydrochloride is sourced from PubChem (CID 120989200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).